...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Physica, B. Condensed Matter >Electron-phonon interaction and Jahn-Teller effect in the SbSI atomic chain
【24h】

Electron-phonon interaction and Jahn-Teller effect in the SbSI atomic chain

机译：SbSI原子链中的电子-声子相互作用和Jahn-Teller效应

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The quasi-one-dimensional SbSI atomic chain consisting of up to 60 atoms is considered theoretically. One-electron energies, interatomic bond strengths, and ionic charges of atoms have been calculated using the unrestricted Hartree-Fock method within the Hw, basis set employing the pseudopotential. The symmetry of normal vibrational modes of the SbSI chain in the paraelectric and ferroelectric phases has been determined. As shown, the A(u) and B-g symmetry top electronic levels of the highest valence band are degenerate in the paraelectric phase. The (A) over bar (u) symmetry normal mode interacting with the degenerate A symmetry electronic states in the valence band top induce the Jahn-Teller effect. The same mode interacting with A(u) symmetry electronic states in the valence band and B-g symmetry that states in the conduction band bottom induces the pseudo-Jahn-Teller effect (JTE). Due to both JTE, the normal mode force constant K decreases. The polynomial expansion coefficients of the normal mode (A) over bar (u) total energy dependence upon normal coordinate, E-T = E-T0 + K(z)(2) + c(z)(4), demonstrate anomalous variation in the phase transition region. The anomalies of E-T0, of the harmonic coefficient K and anharmonicity factor c are caused by the anomalies of the unit cell volume V-0, and both the Jahn-Teller and pseudo-Jahn-Teller vibrational constants undergo changes during the phase transition. (C) 2004 Elsevier B.V. All rights reserved.
机译：从理论上考虑由最多60个原子组成的准一维SbSI原子链。已经使用Hw内的无限制Hartree-Fock方法（使用伪势的基础集）计算了原子的单电子能，原子间键合强度和离子电荷。确定了顺电和铁电相中SbSI链的正常振动模式的对称性。如图所示，最高价带的A（u）和B-g对称性最高电子能级在顺电相中退化。价带顶部中简并的A对称电子态与（a）超过bar（u）的对称法线模式相互作用，引起Jahn-Teller效应。与在价带中的A（u）对称电子态和在导带底部的B-g对称性相互作用的相同模式会诱发拟Jahn-Teller效应（JTE）。由于两个JTE，法向力常数K减小。棒（u）上的总能量依赖于法线坐标的法线模（A）的多项式展开系数ET = E-T0 + K（z）（2）+ c（z）（4），证明了相变区。 E-T0的异常，谐波系数K和非谐因子c的异常是由晶胞体积V-0的异常引起的，并且Jahn-Teller和伪Jahn-Teller振动常数在相变过程中都会发生变化。 （C）2004 Elsevier B.V.保留所有权利。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号